1,2-dichloro-4-isothiocyanato-3-phenylbenzene

C13H7Cl2NS — CID 142449785

IUPAC1,2-dichloro-4-isothiocyanato-3-phenylbenzene
SMILESS=C=Nc1ccc(Cl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C13H7Cl2NS/c14-10-6-7-11(16-8-17)12(13(10)15)9-4-2-1-3-5-9/h1-7H
InChIKeyFIMCEBXKIZSRRV-UHFFFAOYSA-N
MW280.18 g/mol
LogP5.39
Rot. Bonds2

About 1,2-dichloro-4-isothiocyanato-3-phenylbenzene

1,2-dichloro-4-isothiocyanato-3-phenylbenzene (PubChem CID 142449785) has the molecular formula C13H7Cl2NS and a molecular weight of 280.18 g/mol. Its IUPAC name is 1,2-dichloro-4-isothiocyanato-3-phenylbenzene.

Molecular Properties

Compound Name1,2-dichloro-4-isothiocyanato-3-phenylbenzene
PubChem CID142449785
Molecular FormulaC13H7Cl2NS
Molecular Weight280.18 g/mol
Exact Mass278.97
IUPAC Name1,2-dichloro-4-isothiocyanato-3-phenylbenzene
SMILESS=C=Nc1ccc(Cl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C13H7Cl2NS/c14-10-6-7-11(16-8-17)12(13(10)15)9-4-2-1-3-5-9/h1-7H
InChIKeyFIMCEBXKIZSRRV-UHFFFAOYSA-N
XLogP5.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.18
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-isothiocyanato-3-phenylbenzene?
The IUPAC name of 1,2-dichloro-4-isothiocyanato-3-phenylbenzene (CID 142449785) is 1,2-dichloro-4-isothiocyanato-3-phenylbenzene.
What is the SMILES notation for 1,2-dichloro-4-isothiocyanato-3-phenylbenzene?
The canonical SMILES for 1,2-dichloro-4-isothiocyanato-3-phenylbenzene is S=C=Nc1ccc(Cl)c(Cl)c1-c1ccccc1.
What is the InChIKey of 1,2-dichloro-4-isothiocyanato-3-phenylbenzene?
The InChIKey is FIMCEBXKIZSRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NS/c14-10-6-7-11(16-8-17)12(13(10)15)9-4-2-1-3-5-9/h1-7H.
What are the key properties of 1,2-dichloro-4-isothiocyanato-3-phenylbenzene?
1,2-dichloro-4-isothiocyanato-3-phenylbenzene has a molecular weight of 280.18 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isothiocyanato-3-phenylbenzene is sourced from PubChem (CID 142449785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).